First-principles calculation of stacking fault and twin boundary energies of Cr2Nb

2000 ◽  
Vol 80 (4) ◽  
pp. 871-880 ◽  
Author(s):  
Suklyun Hong ◽  
C. L. Fu ◽  
M. H. Yoo
Keyword(s):  
Twin Boundary ◽  
First Principles ◽  
Stacking Fault ◽  
First Principles Calculation

Theoretical Investigation on Microstructure of the Novel 24R-Type LPSO Phase in Mg97Zn1Y2 Alloy

2011 ◽  
Vol 233-235 ◽  
pp. 2359-2366
Author(s):  
Ping Ying Tang ◽  
Meng Xue Zeng ◽  
Dong Lin Li ◽  
Bi Yu Tang ◽  
Li Ming Peng ◽  
...  
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Stacking Fault ◽  
First Principles Calculation ◽  
The Novel ◽  
Ordered Structure ◽  
Density Of State ◽  
Electronic Density ◽  
Functional Theory ◽  
Long Period

The first-principles calculation based on density functional theory has been carried out to study the microstructural feature of the novel 24R-type long period stacking ordered structure in Mg97Zn1Y2alloy. The lattice positions of the Y and Zn atoms are determined theoretically, it is shown that the additive atoms are firstly enriched in the stacking fault layers at the two ends, a small amount are distributed in the interior stacking fault layers of the structure. And the arrangement of these Y and Zn atoms trends to be along the diagonal line of the unit cell. The structural stability is analyzed and the electronic density of state is discussed as well as.

ASW first principles calculation of the intrinsic and extrinsic stacking fault energies in aluminum

1993 ◽  
Vol 174 (5-6) ◽  
pp. 437-440 ◽  
Author(s):  
Qinghua Jin ◽  
Pingji Wang ◽  
Datong Ding ◽  
Dingsheng Wang
Keyword(s):  
First Principles ◽  
Stacking Fault ◽  
First Principles Calculation ◽  
Stacking Fault Energies
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